TS0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C2	doub	1.22Å	1.27Å
C2	N3	sing	1.34Å	1.35Å	Aromatic
C2	N1	sing	1.35Å	1.32Å	Aromatic
N3	C4	sing	1.35Å	1.32Å	Aromatic
N3	H3	sing	0.97Å	1.02Å
N1	C8	sing	1.38Å	1.39Å	Aromatic
N1	H1	sing	0.97Å	1.02Å
C8	C9	doub	1.37Å	1.44Å	Aromatic
C8	N7	sing	1.37Å	1.30Å	Aromatic
C9	C4	sing	1.41Å	1.47Å	Aromatic
C9	N5	sing	1.40Å	1.34Å	Aromatic
C4	O4	doub	1.22Å	1.22Å
N7	C10	sing	1.46Å	1.40Å
N7	C6	sing	1.35Å	1.31Å	Aromatic
C10	C11	sing	1.53Å	1.48Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.12Å
C11	C12	sing	1.53Å	1.53Å
C11	O19	sing	1.43Å	1.40Å
C11	H11	sing	1.09Å	1.11Å
C12	C13	sing	1.53Å	1.57Å
C12	O21	sing	1.43Å	1.42Å
C12	H12	sing	1.09Å	1.12Å
C13	C14	sing	1.53Å	1.53Å
C13	O23	sing	1.43Å	1.44Å
C13	H13	sing	1.09Å	1.12Å
C14	O26	sing	1.43Å	1.42Å
C14	H141	sing	1.09Å	1.12Å
C14	H142	sing	1.09Å	1.12Å
O26	H26	sing	0.97Å	0.95Å
O23	H23	sing	0.97Å	0.95Å
O21	H21	sing	0.97Å	0.95Å
O19	H19	sing	0.97Å	0.95Å
C6	O6	doub	1.22Å	1.29Å
C6	N5	sing	1.35Å	1.38Å	Aromatic
N5	C15	sing	1.47Å	1.44Å
C15	C16	sing	1.53Å	1.54Å
C15	H151	sing	1.09Å	1.11Å
C15	H152	sing	1.09Å	1.11Å
C16	C17	sing	1.53Å	1.51Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
C17	C18	sing	1.53Å	1.64Å
C17	H171	sing	1.09Å	1.12Å
C17	H172	sing	1.09Å	1.11Å
C18	O27	sing	1.43Å	1.49Å
C18	H181	sing	1.09Å	1.12Å
C18	H182	sing	1.09Å	1.11Å
O27	P	sing	1.61Å	1.66Å
P	O33	sing	1.61Å	1.51Å
P	O31	sing	1.61Å	1.50Å
P	O32	doub	1.48Å	1.48Å
O33	H33	sing	0.97Å	0.95Å
O31	H31	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C2	N3	121.0°	119.3°
O2	C2	N1	119.1°	119.4°
N3	C2	N1	119.9°	121.2°
C2	N3	C4	125.4°	120.6°
C2	N3	H3	117.3°	119.7°
C2	N1	C8	119.3°	120.3°
C2	N1	H1	120.4°	119.8°
C4	N3	H3	117.3°	119.7°
N3	C4	C9	119.5°	119.3°
N3	C4	O4	118.0°	120.4°
C8	N1	H1	120.3°	119.9°
N1	C8	C9	123.5°	119.3°
N1	C8	N7	125.9°	133.2°
C9	C8	N7	110.5°	107.5°
C8	C9	C4	112.3°	119.2°
C8	C9	N5	105.8°	107.1°
C8	N7	C10	131.8°	125.6°
C8	N7	C6	104.8°	108.8°
C4	C9	N5	141.8°	133.6°
C9	C4	O4	122.5°	120.3°
C9	N5	C6	104.3°	107.7°
C9	N5	C15	127.8°	126.1°
C10	N7	C6	123.3°	125.6°
N7	C10	C11	126.4°	109.5°
N7	C10	H101	106.3°	109.5°
N7	C10	H102	106.3°	109.5°
N7	C6	O6	118.8°	125.5°
N7	C6	N5	114.6°	108.9°
C11	C10	H101	106.3°	109.5°
C11	C10	H102	106.2°	109.5°
C10	C11	C12	92.3°	109.5°
C10	C11	O19	113.0°	109.4°
C10	C11	H11	110.4°	109.4°
H101	C10	H102	103.2°	109.4°
C12	C11	O19	118.9°	109.5°
C12	C11	H11	110.5°	109.4°
C11	C12	C13	115.2°	109.5°
C11	C12	O21	109.3°	109.5°
C11	C12	H12	103.2°	109.4°
O19	C11	H11	110.4°	109.6°
C11	O19	H19	113.0°	106.8°
C13	C12	O21	120.2°	109.5°
C13	C12	H12	103.2°	109.5°
C12	C13	C14	111.4°	109.5°
C12	C13	O23	113.3°	109.5°
C12	C13	H13	105.1°	109.4°
O21	C12	H12	103.2°	109.5°
C12	O21	H21	109.3°	106.8°
C14	C13	O23	115.7°	109.4°
C14	C13	H13	105.1°	109.4°
C13	C14	O26	114.7°	109.5°
C13	C14	H141	110.3°	109.4°
C13	C14	H142	110.3°	109.4°
O23	C13	H13	105.1°	109.5°
C13	O23	H23	113.4°	106.8°
O26	C14	H141	110.3°	109.5°
O26	C14	H142	110.3°	109.5°
C14	O26	H26	114.7°	106.9°
H141	C14	H142	100.0°	109.5°
O6	C6	N5	126.6°	125.5°
C6	N5	C15	127.9°	126.2°
N5	C15	C16	113.6°	109.4°
N5	C15	H151	110.7°	109.5°
N5	C15	H152	110.7°	109.4°
C16	C15	H151	110.7°	109.5°
C16	C15	H152	110.7°	109.5°
C15	C16	C17	103.2°	109.5°
C15	C16	H161	114.6°	109.5°
C15	C16	H162	114.6°	109.5°
H151	C15	H152	99.6°	109.5°
C17	C16	H161	114.6°	109.5°
C17	C16	H162	114.6°	109.4°
C16	C17	C18	135.5°	109.5°
C16	C17	H171	103.3°	109.5°
C16	C17	H172	103.3°	109.5°
H161	C16	H162	95.9°	109.5°
C18	C17	H171	103.3°	109.5°
C18	C17	H172	103.3°	109.5°
C17	C18	O27	136.8°	109.5°
C17	C18	H181	102.9°	109.5°
C17	C18	H182	102.9°	109.5°
H171	C17	H172	105.2°	109.4°
O27	C18	H181	102.9°	109.5°
O27	C18	H182	102.9°	109.5°
C18	O27	P	157.0°	106.8°
H181	C18	H182	105.5°	109.5°
O27	P	O33	110.1°	109.5°
O27	P	O31	103.7°	109.5°
O27	P	O32	102.4°	109.5°
O33	P	O31	112.5°	109.4°
O33	P	O32	111.8°	109.5°
P	O33	H33	110.1°	106.9°
O31	P	O32	115.3°	109.4°
P	O31	H31	103.7°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C2	N3	N1	179.9°	179.9°
O2	C2	N3	C4	179.5°	179.8°
O2	C2	N3	H3	0.5°	0.1°
O2	C2	N1	C8	179.7°	180.0°
O2	C2	N1	H1	0.3°	0.0°
C2	N3	C4	H3	180.0°	179.9°
N3	C2	N1	C8	0.2°	0.1°
N3	C2	N1	H1	179.8°	179.9°
C2	N3	C4	C9	1.6°	0.3°
C2	N3	C4	O4	179.8°	179.9°
N1	C2	N3	C4	0.7°	0.1°
N1	C2	N3	H3	179.3°	180.0°
C2	N1	C8	H1	180.0°	180.0°
C2	N1	C8	C9	0.0°	0.1°
C2	N1	C8	N7	179.4°	179.5°
N3	C4	C9	C8	1.6°	0.3°
N3	C4	C9	O4	178.2°	179.6°
N3	C4	C9	N5	178.6°	179.9°
H3	N3	C4	C9	178.4°	179.8°
H3	N3	C4	O4	0.2°	0.2°
N1	C8	C9	N7	179.5°	179.7°
N1	C8	C9	C4	0.9°	0.1°
N1	C8	C9	N5	178.9°	180.0°
N1	C8	N7	C10	1.5°	0.3°
N1	C8	N7	C6	179.4°	180.0°
H1	N1	C8	C9	180.0°	179.9°
H1	N1	C8	N7	0.6°	0.5°
C8	C9	C4	N5	177.0°	179.8°
C8	C9	C4	O4	179.7°	179.9°
C9	C8	N7	C10	178.0°	179.9°
C9	C8	N7	C6	0.1°	0.4°
C8	C9	N5	C6	0.8°	0.2°
C8	C9	N5	C15	178.0°	179.8°
N7	C8	C9	C4	178.6°	179.8°
N7	C8	C9	N5	0.6°	0.4°
C8	N7	C10	C6	177.6°	179.7°
C8	N7	C10	C11	68.2°	90.3°
C8	N7	C10	H101	57.1°	149.7°
C8	N7	C10	H102	166.5°	29.8°
C8	N7	C6	O6	180.0°	179.8°
C8	N7	C6	N5	0.4°	0.3°
C4	C9	N5	C6	177.9°	180.0°
C4	C9	N5	C15	4.9°	0.0°
N5	C9	C4	O4	3.3°	0.3°
C9	N5	C6	N7	0.8°	0.1°
C9	N5	C6	O6	179.7°	180.0°
C9	N5	C6	C15	177.2°	180.0°
C9	N5	C15	C16	74.3°	90.0°
C9	N5	C15	H151	160.4°	30.0°
C9	N5	C15	H152	50.9°	150.0°
N7	C10	C11	H101	125.2°	120.0°
N7	C10	C11	H102	125.3°	120.1°
N7	C10	H101	H102	111.6°	120.0°
N7	C10	C11	C12	179.0°	180.0°
N7	C10	C11	O19	58.1°	60.0°
N7	C10	C11	H11	66.1°	60.1°
C10	N7	C6	O6	1.8°	0.0°
C10	N7	C6	N5	177.7°	180.0°
C6	N7	C10	C11	114.2°	90.1°
C6	N7	C10	H101	120.5°	30.0°
C6	N7	C10	H102	11.0°	149.9°
N7	C6	O6	N5	179.5°	179.9°
N7	C6	N5	C15	178.0°	180.0°
C11	C10	H101	H102	111.6°	119.9°
C10	C11	C12	O19	118.0°	120.0°
C10	C11	C12	H11	112.8°	119.9°
C10	C11	O19	H11	124.2°	120.0°
C10	C11	C12	C13	103.7°	180.0°
C10	C11	C12	O21	117.4°	60.0°
C10	C11	C12	H12	8.0°	60.0°
C10	C11	O19	H19	180.0°	60.1°
H101	C10	C11	C12	55.8°	60.0°
H101	C10	C11	O19	67.1°	60.0°
H101	C10	C11	H11	168.7°	179.9°
H102	C10	C11	C12	53.7°	59.9°
H102	C10	C11	O19	176.6°	179.9°
H102	C10	C11	H11	59.2°	60.0°
C12	C11	O19	H11	129.2°	120.0°
C11	C12	C13	O21	134.2°	120.0°
C11	C12	C13	H12	111.7°	120.0°
C11	C12	O21	H12	109.4°	120.0°
C11	C12	C13	C14	154.1°	180.0°
C11	C12	C13	O23	21.5°	60.0°
C11	C12	C13	H13	92.7°	60.0°
C11	C12	O21	H21	180.0°	60.0°
C12	C11	O19	H19	73.4°	59.9°
O19	C11	C12	C13	138.3°	60.0°
O19	C11	C12	O21	0.6°	60.0°
O19	C11	C12	H12	110.0°	180.0°
H11	C11	C12	C13	9.1°	60.1°
H11	C11	C12	O21	129.8°	179.9°
H11	C11	C12	H12	120.8°	59.9°
H11	C11	O19	H19	55.8°	179.9°
C13	C12	O21	H12	114.1°	120.0°
C12	C13	C14	O23	131.4°	120.1°
C12	C13	C14	H13	113.3°	120.0°
C12	C13	O23	H13	114.2°	120.0°
C12	C13	C14	O26	84.1°	180.0°
C12	C13	C14	H141	41.2°	60.0°
C12	C13	C14	H142	150.7°	60.0°
C12	C13	O23	H23	180.0°	60.0°
C13	C12	O21	H21	43.5°	60.0°
O21	C12	C13	C14	19.9°	60.0°
O21	C12	C13	O23	112.7°	60.0°
O21	C12	C13	H13	133.2°	180.0°
H12	C12	C13	C14	94.2°	60.0°
H12	C12	C13	O23	133.2°	180.0°
H12	C12	C13	H13	19.0°	59.9°
H12	C12	O21	H21	70.6°	179.9°
C14	C13	O23	H13	115.4°	119.9°
C13	C14	O26	H141	125.3°	120.0°
C13	C14	O26	H142	125.2°	120.0°
C13	C14	H141	H142	116.1°	119.9°
C13	C14	O26	H26	180.0°	180.0°
C14	C13	O23	H23	49.5°	60.1°
O23	C13	C14	O26	47.3°	60.0°
O23	C13	C14	H141	172.6°	60.1°
O23	C13	C14	H142	77.9°	180.0°
H13	C13	C14	O26	162.7°	60.0°
H13	C13	C14	H141	72.1°	180.0°
H13	C13	C14	H142	37.4°	60.0°
H13	C13	O23	H23	65.8°	180.0°
O26	C14	H141	H142	116.1°	120.0°
H141	C14	O26	H26	54.7°	60.0°
H142	C14	O26	H26	54.7°	60.0°
O6	C6	N5	C15	2.5°	0.0°
C6	N5	C15	C16	102.2°	90.0°
C6	N5	C15	H151	23.1°	150.0°
C6	N5	C15	H152	132.5°	30.0°
N5	C15	C16	H151	125.2°	120.0°
N5	C15	C16	H152	125.3°	120.0°
N5	C15	H151	H152	116.6°	120.0°
N5	C15	C16	C17	170.3°	180.0°
N5	C15	C16	H161	45.0°	60.0°
N5	C15	C16	H162	64.5°	60.0°
C16	C15	H151	H152	116.6°	120.0°
C15	C16	C17	H161	125.3°	120.0°
C15	C16	C17	H162	125.2°	120.0°
C15	C16	H161	H162	120.5°	120.0°
C15	C16	C17	C18	19.3°	NaN°
C15	C16	C17	H171	106.0°	60.0°
C15	C16	C17	H172	144.5°	60.0°
H151	C15	C16	C17	64.5°	60.0°
H151	C15	C16	H161	170.2°	180.0°
H151	C15	C16	H162	60.8°	60.0°
H152	C15	C16	C17	45.0°	60.0°
H152	C15	C16	H161	80.3°	60.0°
H152	C15	C16	H162	170.3°	180.0°
C17	C16	H161	H162	120.5°	120.0°
C16	C17	C18	H171	125.3°	120.0°
C16	C17	C18	H172	125.3°	120.0°
C16	C17	H171	H172	108.0°	120.0°
C16	C17	C18	O27	107.5°	180.0°
C16	C17	C18	H181	17.8°	60.0°
C16	C17	C18	H182	127.2°	60.1°
H161	C16	C17	C18	144.6°	60.0°
H161	C16	C17	H171	19.3°	180.0°
H161	C16	C17	H172	90.2°	60.0°
H162	C16	C17	C18	106.0°	60.0°
H162	C16	C17	H171	128.7°	60.0°
H162	C16	C17	H172	19.3°	180.0°
C18	C17	H171	H172	108.0°	120.0°
C17	C18	O27	H181	125.3°	120.0°
C17	C18	O27	H182	125.3°	120.0°
C17	C18	H181	H182	107.5°	120.0°
C17	C18	O27	P	10.1°	180.0°
H171	C17	C18	O27	127.2°	60.0°
H171	C17	C18	H181	107.5°	180.0°
H171	C17	C18	H182	1.9°	60.0°
H172	C17	C18	O27	17.7°	60.0°
H172	C17	C18	H181	143.0°	60.0°
H172	C17	C18	H182	107.5°	179.9°
O27	C18	H181	H182	107.5°	120.0°
C18	O27	P	O33	16.5°	180.0°
C18	O27	P	O31	104.1°	60.0°
C18	O27	P	O32	135.6°	60.0°
H181	C18	O27	P	135.4°	60.0°
H182	C18	O27	P	115.1°	60.0°
O27	P	O33	O31	115.1°	120.0°
O27	P	O33	O32	113.2°	120.1°
O27	P	O31	O32	111.1°	120.0°
O27	P	O33	H33	180.0°	180.0°
O27	P	O31	H31	180.0°	60.0°
O33	P	O31	O32	129.9°	119.9°
O33	P	O31	H31	61.0°	60.1°
O31	P	O33	H33	64.9°	60.0°
O32	P	O33	H33	66.8°	59.9°
O32	P	O31	H31	68.9°	180.0°

Definition date:	2004-07-01
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1W29